(2-methoxy-1-methyl-6-oxocyclohexa-2,4-dien-1-yl) acetate

C10H12O4 — CID 12868274

IUPAC(2-methoxy-1-methyl-6-oxocyclohexa-2,4-dien-1-yl) acetate
SMILESCOC1=CC=CC(=O)C1(C)OC(C)=O
InChIInChI=1S/C10H12O4/c1-7(11)14-10(2)8(12)5-4-6-9(10)13-3/h4-6H,1-3H3
InChIKeyMZOLATUQTNBWEV-UHFFFAOYSA-N
MW196.20 g/mol
LogP0.98
Rot. Bonds2

About (2-methoxy-1-methyl-6-oxocyclohexa-2,4-dien-1-yl) acetate

(2-methoxy-1-methyl-6-oxocyclohexa-2,4-dien-1-yl) acetate (PubChem CID 12868274) has the molecular formula C10H12O4 and a molecular weight of 196.20 g/mol. Its IUPAC name is (2-methoxy-1-methyl-6-oxocyclohexa-2,4-dien-1-yl) acetate.

Molecular Properties

Compound Name(2-methoxy-1-methyl-6-oxocyclohexa-2,4-dien-1-yl) acetate
PubChem CID12868274
Molecular FormulaC10H12O4
Molecular Weight196.20 g/mol
Exact Mass196.07
IUPAC Name(2-methoxy-1-methyl-6-oxocyclohexa-2,4-dien-1-yl) acetate
SMILESCOC1=CC=CC(=O)C1(C)OC(C)=O
InChIInChI=1S/C10H12O4/c1-7(11)14-10(2)8(12)5-4-6-9(10)13-3/h4-6H,1-3H3
InChIKeyMZOLATUQTNBWEV-UHFFFAOYSA-N
XLogP0.98
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.20
LogP ≤ 50.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2-methoxy-1-methyl-6-oxocyclohexa-2,4-dien-1-yl) acetate?
The IUPAC name of (2-methoxy-1-methyl-6-oxocyclohexa-2,4-dien-1-yl) acetate (CID 12868274) is (2-methoxy-1-methyl-6-oxocyclohexa-2,4-dien-1-yl) acetate.
What is the SMILES notation for (2-methoxy-1-methyl-6-oxocyclohexa-2,4-dien-1-yl) acetate?
The canonical SMILES for (2-methoxy-1-methyl-6-oxocyclohexa-2,4-dien-1-yl) acetate is COC1=CC=CC(=O)C1(C)OC(C)=O.
What is the InChIKey of (2-methoxy-1-methyl-6-oxocyclohexa-2,4-dien-1-yl) acetate?
The InChIKey is MZOLATUQTNBWEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O4/c1-7(11)14-10(2)8(12)5-4-6-9(10)13-3/h4-6H,1-3H3.
What are the key properties of (2-methoxy-1-methyl-6-oxocyclohexa-2,4-dien-1-yl) acetate?
(2-methoxy-1-methyl-6-oxocyclohexa-2,4-dien-1-yl) acetate has a molecular weight of 196.20 g/mol, XLogP of 0.98, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methoxy-1-methyl-6-oxocyclohexa-2,4-dien-1-yl) acetate is sourced from PubChem (CID 12868274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).